2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid

C11H15N3O4 — CID 63064145

IUPAC2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-8(2)6-13(7-11(15)16)9-3-4-12-5-10(9)14(17)18/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyBAVWGEQRTPGDQF-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.54
Rot. Bonds6

About 2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid

2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid (PubChem CID 63064145) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid
PubChem CID63064145
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-8(2)6-13(7-11(15)16)9-3-4-12-5-10(9)14(17)18/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyBAVWGEQRTPGDQF-UHFFFAOYSA-N
XLogP1.54
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 43656324
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
2-[2-hydroxyethyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 61234932
2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 79173214
N,N-dibenzyl-3-nitropyridin-4-amine
CID 69170535
N,N-dimethyl-3-nitropyridin-4-amine
CID 3760629
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid
CID 62818391
3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 61145730
2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid
CID 115507446
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
CID 115499914
2-[benzyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 62115116

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid (CID 63064145) is 2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid is CC(C)CN(CC(=O)O)c1ccncc1[N+](=O)[O-].
What is the InChIKey of 2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid?
The InChIKey is BAVWGEQRTPGDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-8(2)6-13(7-11(15)16)9-3-4-12-5-10(9)14(17)18/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid?
2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid has a molecular weight of 253.26 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid is sourced from PubChem (CID 63064145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).